Ba4GdReO8

High-Entropy Materials HEA

MP-ID: mp-3295107 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

Ba4GdReO8

MP-ID

mp-3295107

Elements

Sites

Density

7.0134

g/cm³

Volume

241.68

Å³

Cell a

7.4354

Cell b

7.4354

Cell c

5.9695

α Angle

90.00

β Angle

90.00

γ Angle

132.92

Space Group

Cmmm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
12.99	6.8167	15.0	(1,-1,0)
22.10	4.0229	1.3	(1,0,1)
28.91	3.0885	100.0	(2,-1,1)
29.94	2.9848	29.4	(0,0,2)
30.09	2.9696	29.0	(1,1,0)
39.37	2.2887	5.8	(3,-2,1)
39.37	2.2887	5.8	(2,-3,1)
39.67	2.2722	13.5	(3,-3,0)
40.16	2.2455	1.5	(2,-2,2)
42.96	2.1052	28.3	(1,1,2)
45.07	2.0114	2.6	(2,0,2)
50.48	1.8080	9.8	(3,-3,2)
50.58	1.8046	4.9	(4,-2,0)
50.58	1.8046	4.9	(2,-4,0)
52.52	1.7426	19.4	(2,-1,3)
52.71	1.7365	9.6	(3,0,1)
52.71	1.7365	9.6	(0,3,1)
53.79	1.7042	2.8	(4,-4,0)
59.59	1.5515	3.4	(3,-2,3)
59.77	1.5473	1.7	(4,-1,1)
59.77	1.5473	1.7	(1,-4,1)
59.90	1.5443	7.6	(4,-2,2)
59.90	1.5443	7.6	(2,-4,2)
62.20	1.4924	4.5	(0,0,4)

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Energy Properties

Formation Energy/atom

-2.79796

eV/atom

Energy/atom

-20.62555

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.6256

eV/atom

Volume/atom

17.26

Å³

c/a Ratio

0.8029

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.0045

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.020710

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0547

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7689

J/mol·K

Ω Parameter

11.2028

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

59.208%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.1784

smaller = more stable mixing

VEC

3.571

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.530

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7608

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmkx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295107

Reference Citation

The crystal structure and related material properties of Ba4GdReO8 were obtained from the Materials Project database (MP-ID: mp-3295107, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

3D Crystal Structure Rendering

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Raw CIF Data

# generated using pymatgen
data_Ba4GdReO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.43542357
_cell_length_b   7.43542272
_cell_length_c   5.96954400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   132.92041326
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba4GdReO8
_chemical_formula_sum   'Ba4 Gd1 Re1 O8'
_cell_volume   241.68058490
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ba  Ba0  1  0.35361955  0.64638045  0.00000000  1.0
  Ba  Ba1  1  0.85082118  0.14917882  0.50000000  1.0
  Ba  Ba2  1  0.14917882  0.85082118  0.50000000  1.0
  Ba  Ba3  1  0.64638045  0.35361955  0.00000000  1.0
  Gd  Gd4  1  0.00000000  0.00000000  0.00000000  1.0
  Re  Re5  1  0.50000000  0.50000000  0.50000000  1.0
  O  O6  1  0.26567684  0.26567684  0.72927167  1.0
  O  O7  1  0.73432316  0.73432316  0.27072833  1.0
  O  O8  1  0.73432316  0.73432316  0.72927167  1.0
  O  O9  1  0.26567684  0.26567684  0.27072833  1.0
  O  O10  1  0.16677656  0.83322344  0.00000000  1.0
  O  O11  1  0.65107005  0.34892995  0.50000000  1.0
  O  O12  1  0.34892995  0.65107005  0.50000000  1.0
  O  O13  1  0.83322344  0.16677656  0.00000000  1.0

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